6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one

C18H16ClF2N3O3 — CID 155386758

IUPAC6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one
SMILESO=C1OC2(CCN1Cc1cncc(-c3ccc(Cl)c(OC(F)F)c3)n1)CC2
InChIInChI=1S/C18H16ClF2N3O3/c19-13-2-1-11(7-15(13)26-16(20)21)14-9-22-8-12(23-14)10-24-6-5-18(3-4-18)27-17(24)25/h1-2,7-9,16H,3-6,10H2
InChIKeyHFYVNPRQZFPQFH-UHFFFAOYSA-N
MW395.79 g/mol
LogP4.27
Rot. Bonds5

About 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one

6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one (PubChem CID 155386758) has the molecular formula C18H16ClF2N3O3 and a molecular weight of 395.79 g/mol. Its IUPAC name is 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one.

Molecular Properties

Compound Name6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one
PubChem CID155386758
Molecular FormulaC18H16ClF2N3O3
Molecular Weight395.79 g/mol
Exact Mass395.08
IUPAC Name6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one
SMILESO=C1OC2(CCN1Cc1cncc(-c3ccc(Cl)c(OC(F)F)c3)n1)CC2
InChIInChI=1S/C18H16ClF2N3O3/c19-13-2-1-11(7-15(13)26-16(20)21)14-9-22-8-12(23-14)10-24-6-5-18(3-4-18)27-17(24)25/h1-2,7-9,16H,3-6,10H2
InChIKeyHFYVNPRQZFPQFH-UHFFFAOYSA-N
XLogP4.27
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 155386752
CID 155386752
CID 155386755
CID 155386755
CID 155386756
CID 155386756
CID 155386769
CID 155386769
CID 155386771
CID 155386771
CID 155386775
CID 155386775
CID 155386779
CID 155386779
CID 155386786
CID 155386786
CID 155386789
CID 155386789
CID 155386799
CID 155386799
CID 155386804
CID 155386804
CID 155386807
CID 155386807

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one?
The IUPAC name of 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one (CID 155386758) is 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one.
What is the SMILES notation for 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one?
The canonical SMILES for 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one is O=C1OC2(CCN1Cc1cncc(-c3ccc(Cl)c(OC(F)F)c3)n1)CC2.
What is the InChIKey of 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one?
The InChIKey is HFYVNPRQZFPQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O3/c19-13-2-1-11(7-15(13)26-16(20)21)14-9-22-8-12(23-14)10-24-6-5-18(3-4-18)27-17(24)25/h1-2,7-9,16H,3-6,10H2.
What are the key properties of 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one?
6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one has a molecular weight of 395.79 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[4-chloro-3-(difluoromethoxy)phenyl]pyrazin-2-yl]methyl]-4-oxa-6-azaspiro[2.5]octan-5-one is sourced from PubChem (CID 155386758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).